3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 386641
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: n1c(csc1CC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1scc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H22N2O2S/c1-2-17-19-16(12-23-17)11-20-8-4-7-15(10-20)13-5-3-6-14(9-13)18(21)22/h3,5-6,9,12,15H,2,4,7-8,10-11H2,1H3,(H,21,22)
• InChIKey: GBKLHBKWCNANTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7842617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7738158
• LogD (pH = 7.4): 0.69605905
• Log P: 0.7758849
• Molar Refractivity: 92.3193 cm^3
• Polarizability: 35.390854 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -4.46
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5